Dynamical exchange interaction from time-dependent spin density functional theory

Maria Stamenova and Stefano Sanvito
Phys. Rev. B 88, 104423 – Published 25 September 2013

Abstract

We report on ab initio time-dependent spin-dynamics simulations for a two-center magnetic molecular complex within the framework of the time-dependent noncollinear spin-density functional theory. In particular, we discuss how the dynamical behavior of the ab initio spin-density in the time domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction JS1·S2. By analyzing individual localized-spin trajectories, extracted from the spin-density evolution, we demonstrate a practical method for evaluating the effective Heisenberg exchange coupling constant J from first-principles simulations. We find that J, extracted in such a dynamical way, agrees quantitatively with that calculated by the standard density functional theory broken-symmetry scheme.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
6 More
  • Received 14 June 2013

DOI:https://doi.org/10.1103/PhysRevB.88.104423

©2013 American Physical Society

Authors & Affiliations

Maria Stamenova* and Stefano Sanvito

  • School of Physics, Trinity College, Dublin 2, Ireland

  • *stamenom@tcd.ie

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 88, Iss. 10 — 1 September 2013

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×